N-[3-cyano-3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide

C32H21F3N8O2 — CID 44556133

IUPACN-[3-cyano-3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide
SMILESN#CC1(O)CC(NC(=O)C(F)(F)F)(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)C1
InChIInChI=1S/C32H21F3N8O2/c33-32(34,35)29(44)40-31(16-30(45,17-31)18-36)21-9-7-20(8-10-21)25-22(19-5-2-1-3-6-19)15-23-24(39-25)11-14-43-27(23)41-42-28(43)26-37-12-4-13-38-26/h1-15,45H,16-17H2,(H,40,44)
InChIKeyBEVWXRWSZWNOMZ-UHFFFAOYSA-N
MW606.57 g/mol
LogP4.99
Rot. Bonds5

About N-[3-cyano-3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide

N-[3-cyano-3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide (PubChem CID 44556133) has the molecular formula C32H21F3N8O2 and a molecular weight of 606.57 g/mol. Its IUPAC name is N-[3-cyano-3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-cyano-3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide
PubChem CID44556133
Molecular FormulaC32H21F3N8O2
Molecular Weight606.57 g/mol
Exact Mass606.17
IUPAC NameN-[3-cyano-3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide
SMILESN#CC1(O)CC(NC(=O)C(F)(F)F)(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)C1
InChIInChI=1S/C32H21F3N8O2/c33-32(34,35)29(44)40-31(16-30(45,17-31)18-36)21-9-7-20(8-10-21)25-22(19-5-2-1-3-6-19)15-23-24(39-25)11-14-43-27(23)41-42-28(43)26-37-12-4-13-38-26/h1-15,45H,16-17H2,(H,40,44)
InChIKeyBEVWXRWSZWNOMZ-UHFFFAOYSA-N
XLogP4.99
TPSA141.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.57
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-cyano-3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide (CID 44556133) is N-[3-cyano-3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-cyano-3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-cyano-3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide is N#CC1(O)CC(NC(=O)C(F)(F)F)(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)C1.
What is the InChIKey of N-[3-cyano-3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide?
The InChIKey is BEVWXRWSZWNOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F3N8O2/c33-32(34,35)29(44)40-31(16-30(45,17-31)18-36)21-9-7-20(8-10-21)25-22(19-5-2-1-3-6-19)15-23-24(39-25)11-14-43-27(23)41-42-28(43)26-37-12-4-13-38-26/h1-15,45H,16-17H2,(H,40,44).
What are the key properties of N-[3-cyano-3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide?
N-[3-cyano-3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide has a molecular weight of 606.57 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 44556133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).